1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

C13H22N4O4 — CID 107497302

IUPAC1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N4O4/c1-10(2)17(5-3-7-18)13(21)14-4-6-16-8-11(12(19)20)15-9-16/h8-10,18H,3-7H2,1-2H3,(H,14,21)(H,19,20)
InChIKeyQVDJANSEJSKAEE-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.38
Rot. Bonds8

About 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497302) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497302
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N4O4/c1-10(2)17(5-3-7-18)13(21)14-4-6-16-8-11(12(19)20)15-9-16/h8-10,18H,3-7H2,1-2H3,(H,14,21)(H,19,20)
InChIKeyQVDJANSEJSKAEE-UHFFFAOYSA-N
XLogP0.38
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497349
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497167
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[[cyclopropyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496897
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497894
1-[2-[[cyclopropylmethyl(propyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497150
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107497302) is 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is CC(C)N(CCCO)C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is QVDJANSEJSKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-10(2)17(5-3-7-18)13(21)14-4-6-16-8-11(12(19)20)15-9-16/h8-10,18H,3-7H2,1-2H3,(H,14,21)(H,19,20).
What are the key properties of 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).